2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

• ChemBase ID: 259468
• Molecular Formular: C5H6N2O2S2
• Molecular Mass: 190.24334
• Monoisotopic Mass: 189.98706944
• SMILES: c1(scnn1)SC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)Sc1nncs1
• InChI: InChI=1S/C5H6N2O2S2/c1-3(4(8)9)11-5-7-6-2-10-5/h2-3H,1H3,(H,8,9)
• InChIKey: SFHYUQDITCVKIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid
• Synonyms: 2-(1,3,4-thiadiazol-2-ylsulfanyl)propanoic acid

Database IDs

• MDL Number: MFCD06803724
• PubChem SID: 164315378
• PubChem CID: 16788783

CALCULATED PROPERTIES

• Acid pKa: 3.0268862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6423038
• LogD (pH = 7.4): -2.675203
• Log P: 0.7961727
• Molar Refractivity: 44.3475 cm^3
• Polarizability: 16.543467 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%